REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3mdg_1_A DATA FIRST_RESID 28 DATA SEQUENCE TKPLTLERTI NLYPLTNYTF GTKEPLYEKD SSVAARFQRM REEFDKIGMR DATA SEQUENCE RTVEGVLIVH EHRLPHVLLL QLGTTFFKLP GGELNPGEDE VEGLKRLMTE DATA SEQUENCE ILGRQDGVLQ DWVIDDCIGN WWRPNFEPPQ YPYIPAHITK PKEHKKLFLV DATA SEQUENCE QLQEKALFAV PKNYKLVAAP LFELYDNAPG YGPIISSLPQ LLSRFNFIYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 28 T HA 0.000 nan 4.350 nan 0.000 0.228 28 T C 0.000 174.700 174.700 0.000 0.000 1.109 28 T CA 0.000 62.101 62.100 0.002 0.000 1.349 28 T CB 0.000 68.869 68.868 0.001 0.000 0.612 29 K N 2.640 123.038 120.400 -0.002 0.000 2.298 29 K HA 0.470 4.795 4.320 0.008 0.000 0.280 29 K C -2.628 173.969 176.600 -0.005 0.000 1.032 29 K CA -1.706 54.577 56.287 -0.006 0.000 0.958 29 K CB 1.092 33.585 32.500 -0.012 0.000 0.978 29 K HN 0.263 nan 8.250 nan 0.000 0.472 30 P HA -0.074 nan 4.420 nan 0.000 0.261 30 P C 0.334 177.631 177.300 -0.006 0.000 1.173 30 P CA 0.305 63.403 63.100 -0.004 0.000 0.760 30 P CB 0.408 32.104 31.700 -0.007 0.000 0.783 31 L N 1.665 122.890 121.223 0.003 0.000 2.642 31 L HA -0.145 4.199 4.340 0.008 0.000 0.236 31 L C 2.086 178.952 176.870 -0.006 0.000 1.169 31 L CA 1.173 56.017 54.840 0.008 0.000 0.851 31 L CB -0.734 41.341 42.059 0.028 0.000 0.968 31 L HN 0.481 nan 8.230 nan 0.000 0.453 32 T N -0.607 113.940 114.554 -0.013 0.000 2.978 32 T HA -0.032 4.322 4.350 0.008 0.000 0.262 32 T C 1.656 176.327 174.700 -0.049 0.000 1.063 32 T CA 0.635 62.720 62.100 -0.026 0.000 1.140 32 T CB 0.218 69.078 68.868 -0.014 0.000 0.886 32 T HN 0.141 nan 8.240 nan 0.000 0.470 33 L N 0.676 121.874 121.223 -0.042 0.000 2.145 33 L HA 0.412 4.757 4.340 0.008 0.000 0.201 33 L C 0.637 177.467 176.870 -0.067 0.000 1.075 33 L CA 1.090 55.899 54.840 -0.051 0.000 0.773 33 L CB 0.267 42.305 42.059 -0.035 0.000 0.936 33 L HN 0.142 nan 8.230 nan 0.000 0.451 34 E N -0.452 119.716 120.200 -0.054 0.000 2.241 34 E HA 0.379 4.733 4.350 0.008 0.000 0.263 34 E C -1.103 175.472 176.600 -0.041 0.000 0.882 34 E CA -0.703 55.662 56.400 -0.059 0.000 0.769 34 E CB 1.109 30.784 29.700 -0.042 0.000 1.185 34 E HN -0.081 nan 8.360 nan 0.000 0.415 35 R N 2.722 123.190 120.500 -0.054 0.000 2.310 35 R HA 0.361 4.706 4.340 0.008 0.000 0.316 35 R C -1.375 174.960 176.300 0.057 0.000 1.004 35 R CA -0.301 55.818 56.100 0.032 0.000 0.900 35 R CB 1.193 31.533 30.300 0.067 0.000 1.152 35 R HN 0.427 nan 8.270 nan 0.000 0.513 36 T N 5.270 119.841 114.554 0.028 0.000 2.806 36 T HA 0.491 4.846 4.350 0.008 0.000 0.290 36 T C -0.089 174.609 174.700 -0.002 0.000 0.966 36 T CA -0.269 61.825 62.100 -0.010 0.000 1.060 36 T CB 0.489 69.349 68.868 -0.014 0.000 0.927 36 T HN 0.292 nan 8.240 nan 0.000 0.485 37 I N 3.310 123.855 120.570 -0.042 0.000 2.498 37 I HA 0.341 4.515 4.170 0.008 0.000 0.290 37 I C -0.056 176.063 176.117 0.003 0.000 1.032 37 I CA -0.890 60.406 61.300 -0.006 0.000 1.073 37 I CB 1.966 39.951 38.000 -0.026 0.000 1.251 37 I HN 0.576 nan 8.210 nan 0.000 0.426 38 N N 5.800 124.475 118.700 -0.042 0.000 2.444 38 N HA 0.516 5.261 4.740 0.008 0.000 0.271 38 N C -0.827 174.507 175.510 -0.294 0.000 1.069 38 N CA -0.321 52.601 53.050 -0.213 0.000 0.965 38 N CB 1.312 39.664 38.487 -0.225 0.000 1.092 38 N HN 0.387 nan 8.380 nan 0.000 0.476 39 L N 2.611 123.588 121.223 -0.410 0.000 2.334 39 L HA 0.555 4.900 4.340 0.008 0.000 0.272 39 L C -0.857 175.810 176.870 -0.338 0.000 1.020 39 L CA -0.864 53.825 54.840 -0.251 0.000 0.812 39 L CB 0.839 42.769 42.059 -0.215 0.000 1.264 39 L HN 0.495 nan 8.230 nan 0.000 0.439 40 Y N 0.234 120.738 120.300 0.340 0.000 2.605 40 Y HA 0.472 5.027 4.550 0.008 0.000 0.343 40 Y C -2.305 173.718 175.900 0.205 0.000 1.036 40 Y CA -2.676 55.612 58.100 0.315 0.000 1.065 40 Y CB 1.084 39.639 38.460 0.158 0.000 1.288 40 Y HN 0.369 nan 8.280 nan 0.000 0.481 41 P HA 0.000 nan 4.420 nan 0.000 0.269 41 P C 0.930 178.270 177.300 0.068 0.000 1.215 41 P CA -0.039 62.916 63.100 -0.242 0.000 0.780 41 P CB 0.833 32.403 31.700 -0.217 0.000 0.898 42 L N 1.930 123.160 121.223 0.012 0.000 2.079 42 L HA -0.182 4.163 4.340 0.008 0.000 0.210 42 L C 1.918 178.934 176.870 0.244 0.000 1.081 42 L CA 2.775 57.740 54.840 0.208 0.000 0.752 42 L CB -0.991 41.092 42.059 0.040 0.000 0.896 42 L HN 0.490 nan 8.230 nan 0.000 0.433 43 T N -3.978 110.609 114.554 0.054 0.000 2.962 43 T HA -0.146 4.208 4.350 0.008 0.000 0.270 43 T C 1.494 176.146 174.700 -0.080 0.000 1.088 43 T CA 1.213 63.319 62.100 0.010 0.000 1.127 43 T CB -0.500 68.346 68.868 -0.037 0.000 0.883 43 T HN 0.230 nan 8.240 nan 0.000 0.493 44 N N 0.745 119.334 118.700 -0.184 0.000 2.364 44 N HA 0.037 4.781 4.740 0.008 0.000 0.183 44 N C -0.599 174.523 175.510 -0.647 0.000 1.022 44 N CA 0.703 53.470 53.050 -0.471 0.000 0.883 44 N CB -0.272 37.790 38.487 -0.710 0.000 0.965 44 N HN 0.600 nan 8.380 nan 0.000 0.438 45 Y N -0.976 119.252 120.300 -0.120 0.000 2.409 45 Y HA 0.418 4.973 4.550 0.008 0.000 0.339 45 Y C 0.330 175.955 175.900 -0.458 0.000 1.033 45 Y CA -1.228 56.690 58.100 -0.305 0.000 1.094 45 Y CB 1.492 39.854 38.460 -0.164 0.000 1.210 45 Y HN -0.221 nan 8.280 nan 0.000 0.456 46 T N -0.340 113.932 114.554 -0.471 0.000 2.863 46 T HA 0.716 5.071 4.350 0.008 0.000 0.285 46 T C -1.134 173.274 174.700 -0.487 0.000 1.009 46 T CA -0.827 61.060 62.100 -0.355 0.000 0.989 46 T CB 0.948 69.712 68.868 -0.173 0.000 1.004 46 T HN 0.277 nan 8.240 nan 0.000 0.455 47 F N 1.303 121.334 119.950 0.135 0.000 2.434 47 F HA 0.641 5.172 4.527 0.008 0.000 0.355 47 F C 0.985 176.846 175.800 0.102 0.000 1.115 47 F CA -0.735 57.362 58.000 0.162 0.000 1.010 47 F CB 1.494 40.593 39.000 0.166 0.000 1.234 47 F HN 0.988 nan 8.300 nan 0.000 0.439 48 G N 1.047 109.975 108.800 0.214 0.000 2.582 48 G HA2 0.638 4.603 3.960 0.008 0.000 0.232 48 G HA3 0.638 4.603 3.960 0.008 0.000 0.232 48 G C -0.458 174.537 174.900 0.158 0.000 1.458 48 G CA -0.163 45.024 45.100 0.144 0.000 1.062 48 G HN 0.611 nan 8.290 nan 0.000 0.566 49 T N -2.905 111.714 114.554 0.108 0.000 2.853 49 T HA 0.672 5.027 4.350 0.008 0.000 0.311 49 T C -0.709 174.031 174.700 0.066 0.000 1.307 49 T CA -0.783 61.372 62.100 0.092 0.000 1.019 49 T CB 2.439 71.347 68.868 0.066 0.000 1.264 49 T HN 0.940 nan 8.240 nan 0.000 0.497 50 K N -0.214 120.218 120.400 0.052 0.000 2.250 50 K HA 0.676 5.001 4.320 0.008 0.000 0.261 50 K C -0.962 175.635 176.600 -0.006 0.000 1.047 50 K CA -1.147 55.158 56.287 0.029 0.000 0.884 50 K CB 0.755 33.280 32.500 0.042 0.000 1.476 50 K HN 0.436 nan 8.250 nan 0.000 0.445 51 E N 2.095 122.284 120.200 -0.019 0.000 2.415 51 E HA 0.126 4.480 4.350 0.008 0.000 0.262 51 E C -2.124 174.398 176.600 -0.130 0.000 1.038 51 E CA -1.667 54.700 56.400 -0.055 0.000 0.921 51 E CB -0.120 29.559 29.700 -0.035 0.000 0.950 51 E HN 0.375 nan 8.360 nan 0.000 0.438 52 P HA -0.001 nan 4.420 nan 0.000 0.267 52 P C -0.389 176.584 177.300 -0.546 0.000 1.200 52 P CA -0.140 62.664 63.100 -0.492 0.000 0.772 52 P CB 0.469 31.749 31.700 -0.701 0.000 0.855 53 L N 4.289 125.161 121.223 -0.585 0.000 2.388 53 L HA 0.388 4.732 4.340 0.008 0.000 0.267 53 L C -1.161 175.492 176.870 -0.361 0.000 0.995 53 L CA -0.811 53.833 54.840 -0.327 0.000 0.864 53 L CB 0.225 42.256 42.059 -0.047 0.000 1.216 53 L HN 0.151 nan 8.230 nan 0.000 0.430 54 Y N 2.177 122.440 120.300 -0.060 0.000 2.310 54 Y HA 0.373 4.928 4.550 0.007 0.000 0.326 54 Y C 0.838 176.733 175.900 -0.008 0.000 1.151 54 Y CA -0.502 57.559 58.100 -0.064 0.000 1.195 54 Y CB 0.785 39.206 38.460 -0.065 0.000 1.210 54 Y HN 0.523 nan 8.280 nan 0.000 0.483 55 E N 2.527 122.833 120.200 0.177 0.000 2.418 55 E HA -0.010 4.344 4.350 0.008 0.000 0.261 55 E C 0.613 177.253 176.600 0.067 0.000 1.070 55 E CA -0.201 56.263 56.400 0.107 0.000 0.931 55 E CB 0.698 30.445 29.700 0.078 0.000 0.954 55 E HN 0.614 nan 8.360 nan 0.000 0.439 56 K N 1.476 121.899 120.400 0.039 0.000 2.283 56 K HA -0.050 4.275 4.320 0.008 0.000 0.202 56 K C -0.211 176.386 176.600 -0.005 0.000 1.048 56 K CA 0.871 57.170 56.287 0.020 0.000 0.948 56 K CB 0.062 32.571 32.500 0.015 0.000 0.742 56 K HN 0.423 nan 8.250 nan 0.000 0.458 57 D N 0.536 120.923 120.400 -0.022 0.000 2.278 57 D HA 0.064 4.708 4.640 0.008 0.000 0.245 57 D C 0.588 176.853 176.300 -0.059 0.000 1.052 57 D CA -0.132 53.839 54.000 -0.049 0.000 0.834 57 D CB 1.930 42.681 40.800 -0.081 0.000 1.194 57 D HN -0.038 nan 8.370 nan 0.000 0.481 58 S N 0.127 115.790 115.700 -0.063 0.000 2.558 58 S HA 0.098 4.572 4.470 0.008 0.000 0.217 58 S C 0.729 175.279 174.600 -0.083 0.000 0.975 58 S CA -0.168 57.987 58.200 -0.075 0.000 0.912 58 S CB -0.035 63.118 63.200 -0.078 0.000 0.776 58 S HN 0.482 nan 8.310 nan 0.000 0.526 59 S N -0.960 114.690 115.700 -0.083 0.000 2.588 59 S HA 0.539 5.014 4.470 0.008 0.000 0.269 59 S C 0.518 175.064 174.600 -0.089 0.000 1.157 59 S CA -0.433 57.719 58.200 -0.081 0.000 0.824 59 S CB 1.095 64.264 63.200 -0.052 0.000 1.126 59 S HN -0.066 nan 8.310 nan 0.000 0.464 60 V N 1.453 121.323 119.914 -0.075 0.000 2.392 60 V HA -0.150 3.974 4.120 0.008 0.000 0.249 60 V C 3.002 179.121 176.094 0.042 0.000 1.059 60 V CA 2.677 64.950 62.300 -0.046 0.000 1.051 60 V CB -1.588 30.258 31.823 0.038 0.000 0.658 60 V HN 1.022 nan 8.190 nan 0.000 0.455 61 A N -0.087 122.766 122.820 0.055 0.000 1.902 61 A HA -0.120 4.205 4.320 0.008 0.000 0.217 61 A C 2.388 180.008 177.584 0.060 0.000 1.181 61 A CA 2.135 54.224 52.037 0.086 0.000 0.623 61 A CB -0.717 18.307 19.000 0.040 0.000 0.818 61 A HN 0.584 nan 8.150 nan 0.000 0.443 62 A N -0.557 122.264 122.820 0.002 0.000 1.968 62 A HA -0.054 4.271 4.320 0.008 0.000 0.217 62 A C 2.183 179.745 177.584 -0.037 0.000 1.169 62 A CA 1.469 53.497 52.037 -0.015 0.000 0.638 62 A CB -0.438 18.543 19.000 -0.032 0.000 0.812 62 A HN 0.574 nan 8.150 nan 0.000 0.446 63 R N -1.335 119.106 120.500 -0.100 0.000 2.073 63 R HA -0.139 4.206 4.340 0.008 0.000 0.234 63 R C 1.514 177.693 176.300 -0.201 0.000 1.134 63 R CA 2.012 57.988 56.100 -0.207 0.000 0.952 63 R CB -0.404 29.671 30.300 -0.375 0.000 0.850 63 R HN 0.424 nan 8.270 nan 0.000 0.433 64 F N 0.888 120.848 119.950 0.017 0.000 2.367 64 F HA 0.006 4.537 4.527 0.007 0.000 0.298 64 F C 2.629 178.400 175.800 -0.048 0.000 1.094 64 F CA 0.739 58.758 58.000 0.031 0.000 1.409 64 F CB -0.334 38.693 39.000 0.044 0.000 1.064 64 F HN 0.107 nan 8.300 nan 0.000 0.528 65 Q N 0.345 120.206 119.800 0.101 0.000 2.079 65 Q HA -0.195 4.150 4.340 0.008 0.000 0.200 65 Q C 2.432 178.428 176.000 -0.006 0.000 0.974 65 Q CA 1.280 57.090 55.803 0.011 0.000 0.840 65 Q CB -0.194 28.549 28.738 0.008 0.000 0.898 65 Q HN 0.362 nan 8.270 nan 0.000 0.430 66 R N -0.207 120.300 120.500 0.012 0.000 2.153 66 R HA -0.003 4.342 4.340 0.008 0.000 0.218 66 R C 2.229 178.567 176.300 0.064 0.000 1.072 66 R CA 0.584 56.697 56.100 0.022 0.000 0.990 66 R CB -0.050 30.256 30.300 0.009 0.000 0.889 66 R HN 0.212 nan 8.270 nan 0.000 0.452 67 M N 0.128 119.786 119.600 0.097 0.000 2.175 67 M HA -0.154 4.330 4.480 0.008 0.000 0.264 67 M C 1.927 178.386 176.300 0.265 0.000 1.063 67 M CA 1.640 57.078 55.300 0.231 0.000 1.119 67 M CB 0.077 32.901 32.600 0.374 0.000 1.377 67 M HN 0.097 nan 8.290 nan 0.000 0.415 68 R N -0.074 120.383 120.500 -0.071 0.000 2.075 68 R HA -0.124 4.221 4.340 0.008 0.000 0.232 68 R C 1.981 178.303 176.300 0.036 0.000 1.126 68 R CA 1.774 57.694 56.100 -0.299 0.000 0.963 68 R CB -0.434 29.523 30.300 -0.572 0.000 0.858 68 R HN 0.554 nan 8.270 nan 0.000 0.435 69 E N 0.948 121.166 120.200 0.031 0.000 2.038 69 E HA -0.221 4.133 4.350 0.008 0.000 0.195 69 E C 1.897 178.560 176.600 0.106 0.000 1.000 69 E CA 1.363 57.797 56.400 0.057 0.000 0.803 69 E CB -0.109 29.611 29.700 0.034 0.000 0.750 69 E HN 0.447 nan 8.360 nan 0.000 0.448 70 E N 0.067 120.347 120.200 0.134 0.000 2.204 70 E HA -0.148 4.207 4.350 0.008 0.000 0.194 70 E C 1.766 178.484 176.600 0.196 0.000 0.989 70 E CA 0.430 56.913 56.400 0.138 0.000 0.824 70 E CB -0.126 29.653 29.700 0.132 0.000 0.756 70 E HN 0.156 nan 8.360 nan 0.000 0.477 71 F N 2.488 122.530 119.950 0.154 0.000 2.075 71 F HA -0.203 4.329 4.527 0.008 0.000 0.297 71 F C 1.785 177.676 175.800 0.152 0.000 1.113 71 F CA 1.619 59.744 58.000 0.209 0.000 1.218 71 F CB -0.105 39.141 39.000 0.410 0.000 0.984 71 F HN -0.091 nan 8.300 nan 0.000 0.472 72 D N 0.292 120.787 120.400 0.159 0.000 2.123 72 D HA -0.223 4.422 4.640 0.008 0.000 0.196 72 D C 2.174 178.454 176.300 -0.034 0.000 0.992 72 D CA 1.470 55.485 54.000 0.025 0.000 0.833 72 D CB -0.357 40.498 40.800 0.092 0.000 0.954 72 D HN 0.363 nan 8.370 nan 0.000 0.455 73 K N 0.793 121.198 120.400 0.008 0.000 1.980 73 K HA -0.067 4.258 4.320 0.008 0.000 0.208 73 K C 2.147 178.734 176.600 -0.022 0.000 1.043 73 K CA 1.014 57.301 56.287 0.001 0.000 0.938 73 K CB 0.038 32.552 32.500 0.024 0.000 0.724 73 K HN 0.221 nan 8.250 nan 0.000 0.438 74 I N -2.948 117.614 120.570 -0.014 0.000 4.082 74 I HA 0.386 4.560 4.170 0.008 0.000 0.337 74 I C 0.489 176.580 176.117 -0.044 0.000 1.352 74 I CA -0.051 61.240 61.300 -0.014 0.000 1.097 74 I CB 0.857 38.870 38.000 0.021 0.000 1.048 74 I HN 0.366 nan 8.210 nan 0.000 0.393 75 G N 2.408 111.125 108.800 -0.139 0.000 2.587 75 G HA2 -0.243 3.721 3.960 0.008 0.000 0.212 75 G HA3 -0.243 3.721 3.960 0.008 0.000 0.212 75 G C -0.338 174.560 174.900 -0.003 0.000 1.327 75 G CA -0.108 44.842 45.100 -0.250 0.000 0.898 75 G HN 0.441 nan 8.290 nan 0.000 0.551 76 M N 0.829 120.511 119.600 0.136 0.000 2.260 76 M HA 0.223 4.707 4.480 0.008 0.000 0.348 76 M C 1.048 177.510 176.300 0.270 0.000 1.342 76 M CA 0.017 55.548 55.300 0.385 0.000 1.040 76 M CB 0.232 33.034 32.600 0.337 0.000 1.810 76 M HN 0.654 nan 8.290 nan 0.000 0.453 77 R N 4.726 125.394 120.500 0.281 0.000 2.421 77 R HA 0.126 4.470 4.340 0.008 0.000 0.305 77 R C -0.945 175.431 176.300 0.127 0.000 1.039 77 R CA 0.165 56.371 56.100 0.178 0.000 1.003 77 R CB 0.473 30.868 30.300 0.159 0.000 0.959 77 R HN 0.686 nan 8.270 nan 0.000 0.427 78 R N 3.001 123.550 120.500 0.083 0.000 2.215 78 R HA 0.213 4.557 4.340 0.008 0.000 0.336 78 R C -0.781 175.503 176.300 -0.027 0.000 0.996 78 R CA -0.275 55.838 56.100 0.023 0.000 0.847 78 R CB 1.940 32.267 30.300 0.045 0.000 1.127 78 R HN 0.516 nan 8.270 nan 0.000 0.465 79 T N 2.748 117.249 114.554 -0.088 0.000 2.823 79 T HA 0.451 4.805 4.350 0.008 0.000 0.279 79 T C -0.457 174.181 174.700 -0.103 0.000 0.998 79 T CA -0.673 61.379 62.100 -0.080 0.000 0.994 79 T CB 1.536 70.363 68.868 -0.068 0.000 0.960 79 T HN 0.368 nan 8.240 nan 0.000 0.448 80 V N 0.904 120.791 119.914 -0.044 0.000 2.823 80 V HA 0.849 4.974 4.120 0.008 0.000 0.312 80 V C -0.844 175.252 176.094 0.004 0.000 1.072 80 V CA -0.928 61.390 62.300 0.030 0.000 0.937 80 V CB 2.086 33.971 31.823 0.103 0.000 1.013 80 V HN 0.907 nan 8.190 nan 0.000 0.430 81 E N 1.697 121.926 120.200 0.049 0.000 2.408 81 E HA 0.700 5.054 4.350 0.008 0.000 0.275 81 E C -0.686 175.928 176.600 0.023 0.000 0.935 81 E CA -0.808 55.580 56.400 -0.021 0.000 0.775 81 E CB 2.614 32.269 29.700 -0.075 0.000 1.277 81 E HN 1.125 nan 8.360 nan 0.000 0.455 82 G N 0.387 109.147 108.800 -0.068 0.000 2.470 82 G HA2 0.497 4.461 3.960 0.008 0.000 0.320 82 G HA3 0.497 4.461 3.960 0.008 0.000 0.320 82 G C -0.928 173.918 174.900 -0.090 0.000 1.245 82 G CA -0.427 44.633 45.100 -0.067 0.000 0.935 82 G HN 0.208 nan 8.290 nan 0.000 0.476 83 V N 3.460 123.345 119.914 -0.048 0.000 2.311 83 V HA 0.307 4.432 4.120 0.008 0.000 0.275 83 V C -0.505 175.545 176.094 -0.073 0.000 1.022 83 V CA -0.594 61.664 62.300 -0.070 0.000 0.830 83 V CB 0.785 32.586 31.823 -0.038 0.000 1.012 83 V HN 0.503 nan 8.190 nan 0.000 0.452 84 L N 6.982 128.139 121.223 -0.110 0.000 2.282 84 L HA 0.599 4.944 4.340 0.008 0.000 0.288 84 L C -0.199 176.600 176.870 -0.119 0.000 1.033 84 L CA 0.195 54.974 54.840 -0.102 0.000 0.807 84 L CB 1.268 43.236 42.059 -0.152 0.000 1.209 84 L HN 0.437 nan 8.230 nan 0.000 0.423 85 I N 3.818 124.328 120.570 -0.100 0.000 2.569 85 I HA 0.728 4.903 4.170 0.008 0.000 0.296 85 I C -0.113 175.958 176.117 -0.076 0.000 1.028 85 I CA -0.946 60.278 61.300 -0.126 0.000 1.082 85 I CB 2.094 39.959 38.000 -0.225 0.000 1.264 85 I HN 0.417 nan 8.210 nan 0.000 0.429 86 V N 1.618 121.512 119.914 -0.033 0.000 3.156 86 V HA 0.734 4.859 4.120 0.008 0.000 0.311 86 V C -1.128 175.039 176.094 0.121 0.000 1.208 86 V CA -0.578 61.767 62.300 0.075 0.000 1.063 86 V CB 1.937 33.808 31.823 0.081 0.000 1.098 86 V HN 0.956 nan 8.190 nan 0.000 0.452 87 H N -1.192 117.918 119.070 0.067 0.000 2.865 87 H HA 0.847 5.407 4.556 0.007 0.000 0.372 87 H C -1.125 174.163 175.328 -0.066 0.000 1.173 87 H CA -0.731 55.370 56.048 0.088 0.000 1.147 87 H CB 2.342 32.269 29.762 0.274 0.000 1.805 87 H HN 0.754 nan 8.280 nan 0.000 0.553 88 E N 1.236 121.360 120.200 -0.128 0.000 2.265 88 E HA 0.158 4.513 4.350 0.008 0.000 0.262 88 E C -1.122 175.505 176.600 0.044 0.000 0.889 88 E CA -0.932 55.299 56.400 -0.283 0.000 0.789 88 E CB 1.058 30.518 29.700 -0.400 0.000 1.221 88 E HN 0.899 nan 8.360 nan 0.000 0.414 89 H N 2.354 121.485 119.070 0.102 0.000 2.604 89 H HA -0.204 4.356 4.556 0.007 0.000 0.321 89 H C -0.253 175.123 175.328 0.079 0.000 1.132 89 H CA 0.891 57.006 56.048 0.112 0.000 1.129 89 H CB -1.244 28.553 29.762 0.057 0.000 1.526 89 H HN 0.628 nan 8.280 nan 0.000 0.415 90 R N -1.803 118.816 120.500 0.199 0.000 3.656 90 R HA -0.146 4.198 4.340 0.008 0.000 0.297 90 R C -1.083 174.992 176.300 -0.374 0.000 1.166 90 R CA 0.575 56.347 56.100 -0.547 0.000 0.799 90 R CB -1.001 28.921 30.300 -0.630 0.000 1.285 90 R HN 0.186 nan 8.270 nan 0.000 0.477 91 L N 0.273 121.588 121.223 0.154 0.000 2.439 91 L HA 0.446 4.790 4.340 0.008 0.000 0.270 91 L C -2.276 174.830 176.870 0.392 0.000 0.972 91 L CA -2.278 52.715 54.840 0.254 0.000 0.836 91 L CB 1.813 44.034 42.059 0.269 0.000 1.255 91 L HN -0.227 nan 8.230 nan 0.000 0.404 92 P HA 0.151 nan 4.420 nan 0.000 0.264 92 P C -1.062 176.266 177.300 0.047 0.000 1.193 92 P CA 0.252 63.381 63.100 0.049 0.000 0.763 92 P CB 0.351 31.897 31.700 -0.256 0.000 0.810 93 H N 0.334 119.336 119.070 -0.114 0.000 2.529 93 H HA 0.418 4.979 4.556 0.009 0.000 0.348 93 H C -0.483 174.739 175.328 -0.176 0.000 1.079 93 H CA -0.784 55.175 56.048 -0.150 0.000 1.198 93 H CB 0.999 30.694 29.762 -0.112 0.000 1.521 93 H HN 0.021 nan 8.280 nan 0.000 0.514 94 V N 4.504 124.338 119.914 -0.134 0.000 2.465 94 V HA 0.167 4.292 4.120 0.008 0.000 0.279 94 V C 0.295 176.292 176.094 -0.162 0.000 1.045 94 V CA -0.772 61.433 62.300 -0.159 0.000 0.938 94 V CB 1.008 32.713 31.823 -0.198 0.000 0.986 94 V HN 0.559 nan 8.190 nan 0.000 0.467 95 L N 6.259 127.383 121.223 -0.164 0.000 2.360 95 L HA 0.437 4.782 4.340 0.008 0.000 0.276 95 L C -0.445 176.311 176.870 -0.191 0.000 1.121 95 L CA 0.091 54.816 54.840 -0.191 0.000 0.845 95 L CB 0.275 42.194 42.059 -0.232 0.000 1.143 95 L HN 0.426 nan 8.230 nan 0.000 0.452 96 L N 4.709 125.837 121.223 -0.159 0.000 2.362 96 L HA 0.512 4.857 4.340 0.008 0.000 0.271 96 L C -0.511 176.314 176.870 -0.075 0.000 1.002 96 L CA -0.712 54.066 54.840 -0.104 0.000 0.818 96 L CB 2.343 44.384 42.059 -0.030 0.000 1.298 96 L HN 0.454 nan 8.230 nan 0.000 0.420 97 L N 2.883 124.025 121.223 -0.135 0.000 2.278 97 L HA 0.319 4.664 4.340 0.008 0.000 0.287 97 L C 0.135 176.954 176.870 -0.086 0.000 1.072 97 L CA 0.044 54.770 54.840 -0.188 0.000 0.819 97 L CB 0.878 42.645 42.059 -0.487 0.000 1.176 97 L HN 0.596 nan 8.230 nan 0.000 0.435 98 Q N 2.743 122.525 119.800 -0.030 0.000 2.322 98 Q HA 0.220 4.564 4.340 0.008 0.000 0.256 98 Q C 0.136 176.117 176.000 -0.032 0.000 0.960 98 Q CA -0.560 55.118 55.803 -0.208 0.000 0.934 98 Q CB 1.191 29.785 28.738 -0.240 0.000 1.200 98 Q HN 0.632 nan 8.270 nan 0.000 0.435 99 L N 3.094 124.326 121.223 0.016 0.000 2.354 99 L HA 0.362 4.706 4.340 0.008 0.000 0.212 99 L C 0.941 177.827 176.870 0.027 0.000 1.091 99 L CA 0.959 55.899 54.840 0.167 0.000 0.828 99 L CB 0.243 42.494 42.059 0.320 0.000 0.973 99 L HN 0.682 nan 8.230 nan 0.000 0.461 100 G N -2.219 106.542 108.800 -0.064 0.000 2.827 100 G HA2 0.378 4.343 3.960 0.008 0.000 0.296 100 G HA3 0.378 4.343 3.960 0.008 0.000 0.296 100 G C 0.474 175.274 174.900 -0.166 0.000 1.362 100 G CA 0.361 45.413 45.100 -0.080 0.000 0.809 100 G HN -0.063 nan 8.290 nan 0.000 0.522 101 T N -2.376 112.117 114.554 -0.102 0.000 2.929 101 T HA -0.075 4.280 4.350 0.008 0.000 0.271 101 T C 1.738 176.375 174.700 -0.105 0.000 1.085 101 T CA 2.325 64.371 62.100 -0.090 0.000 1.125 101 T CB -0.373 68.476 68.868 -0.031 0.000 0.874 101 T HN 0.866 nan 8.240 nan 0.000 0.494 102 T N -2.383 112.110 114.554 -0.102 0.000 3.043 102 T HA 0.431 4.785 4.350 0.008 0.000 0.272 102 T C -0.361 174.334 174.700 -0.009 0.000 0.990 102 T CA -0.743 61.334 62.100 -0.038 0.000 0.897 102 T CB -0.200 68.672 68.868 0.008 0.000 1.111 102 T HN 0.312 nan 8.240 nan 0.000 0.529 103 F N 1.750 121.494 119.950 -0.343 0.000 2.518 103 F HA 0.710 5.242 4.527 0.008 0.000 0.323 103 F C -1.972 173.543 175.800 -0.475 0.000 1.129 103 F CA -2.278 55.569 58.000 -0.255 0.000 0.920 103 F CB 1.309 40.224 39.000 -0.142 0.000 1.160 103 F HN -0.004 nan 8.300 nan 0.000 0.440 104 F N 5.328 124.806 119.950 -0.786 0.000 2.520 104 F HA 0.536 5.069 4.527 0.009 0.000 0.322 104 F C -0.440 174.862 175.800 -0.831 0.000 1.103 104 F CA -0.839 56.828 58.000 -0.555 0.000 0.926 104 F CB 2.105 40.992 39.000 -0.189 0.000 1.154 104 F HN 0.419 nan 8.300 nan 0.000 0.453 105 K N 2.698 122.884 120.400 -0.356 0.000 2.444 105 K HA 0.761 5.085 4.320 0.008 0.000 0.252 105 K C -1.736 174.741 176.600 -0.203 0.000 0.993 105 K CA -0.846 55.265 56.287 -0.294 0.000 0.847 105 K CB 2.215 34.616 32.500 -0.165 0.000 1.340 105 K HN 0.660 nan 8.250 nan 0.000 0.446 106 L N 1.911 123.020 121.223 -0.189 0.000 2.357 106 L HA 0.383 4.728 4.340 0.008 0.000 0.273 106 L C -2.006 174.742 176.870 -0.202 0.000 1.080 106 L CA -2.386 52.343 54.840 -0.186 0.000 0.803 106 L CB 1.194 43.156 42.059 -0.163 0.000 1.174 106 L HN 0.585 nan 8.230 nan 0.000 0.443 107 P HA 0.144 nan 4.420 nan 0.000 0.261 107 P C -0.106 177.071 177.300 -0.205 0.000 1.183 107 P CA 0.369 63.320 63.100 -0.248 0.000 0.761 107 P CB 0.751 32.276 31.700 -0.292 0.000 0.785 108 G N 0.850 109.543 108.800 -0.178 0.000 2.333 108 G HA2 0.551 4.515 3.960 0.008 0.000 0.288 108 G HA3 0.551 4.515 3.960 0.008 0.000 0.288 108 G C -0.860 173.982 174.900 -0.097 0.000 1.286 108 G CA 0.186 45.204 45.100 -0.136 0.000 0.865 108 G HN 0.792 nan 8.290 nan 0.000 0.506 109 G N -1.391 107.366 108.800 -0.071 0.000 2.344 109 G HA2 0.510 4.475 3.960 0.008 0.000 0.282 109 G HA3 0.510 4.475 3.960 0.008 0.000 0.282 109 G C -1.631 173.249 174.900 -0.034 0.000 1.281 109 G CA -0.322 44.751 45.100 -0.045 0.000 0.877 109 G HN 0.724 nan 8.290 nan 0.000 0.494 110 E N 0.143 120.332 120.200 -0.018 0.000 2.227 110 E HA 0.514 4.869 4.350 0.008 0.000 0.282 110 E C 0.038 176.635 176.600 -0.004 0.000 1.015 110 E CA -0.394 56.003 56.400 -0.005 0.000 0.823 110 E CB 1.813 31.520 29.700 0.011 0.000 1.081 110 E HN 0.358 nan 8.360 nan 0.000 0.396 111 L N 2.898 124.121 121.223 -0.000 0.000 2.436 111 L HA 0.166 4.510 4.340 0.008 0.000 0.265 111 L C 0.481 177.360 176.870 0.016 0.000 1.168 111 L CA -0.641 54.200 54.840 0.003 0.000 0.815 111 L CB 0.313 42.375 42.059 0.006 0.000 1.109 111 L HN 0.474 nan 8.230 nan 0.000 0.462 112 N N 1.823 120.531 118.700 0.014 0.000 2.525 112 N HA 0.234 4.979 4.740 0.008 0.000 0.271 112 N C -2.362 173.163 175.510 0.025 0.000 1.194 112 N CA -1.439 51.623 53.050 0.020 0.000 0.964 112 N CB 0.186 38.682 38.487 0.016 0.000 1.126 112 N HN 0.269 nan 8.380 nan 0.000 0.452 113 P HA -0.002 nan 4.420 nan 0.000 0.261 113 P C 0.956 178.272 177.300 0.028 0.000 1.173 113 P CA 0.916 64.034 63.100 0.030 0.000 0.760 113 P CB 0.206 31.922 31.700 0.026 0.000 0.783 114 G N 2.018 110.837 108.800 0.033 0.000 2.328 114 G HA2 -0.338 3.627 3.960 0.008 0.000 0.256 114 G HA3 -0.338 3.627 3.960 0.008 0.000 0.256 114 G C 0.373 175.291 174.900 0.029 0.000 1.014 114 G CA 0.299 45.418 45.100 0.031 0.000 0.620 114 G HN 0.663 nan 8.290 nan 0.000 0.530 115 E N 1.391 121.606 120.200 0.024 0.000 2.442 115 E HA 0.295 4.650 4.350 0.008 0.000 0.262 115 E C 0.277 176.887 176.600 0.017 0.000 1.004 115 E CA 0.051 56.461 56.400 0.016 0.000 0.928 115 E CB 0.202 29.908 29.700 0.009 0.000 0.937 115 E HN 0.319 nan 8.360 nan 0.000 0.446 116 D N 3.150 123.556 120.400 0.010 0.000 2.443 116 D HA -0.064 4.580 4.640 0.008 0.000 0.239 116 D C 0.674 176.965 176.300 -0.014 0.000 1.136 116 D CA 0.499 54.503 54.000 0.006 0.000 0.879 116 D CB 0.866 41.666 40.800 -0.001 0.000 1.195 116 D HN 0.466 nan 8.370 nan 0.000 0.443 117 E N 1.473 121.672 120.200 -0.002 0.000 2.028 117 E HA -0.134 4.221 4.350 0.008 0.000 0.191 117 E C 1.974 178.458 176.600 -0.194 0.000 0.988 117 E CA 1.012 57.398 56.400 -0.024 0.000 0.799 117 E CB 0.074 29.842 29.700 0.112 0.000 0.755 117 E HN 0.359 nan 8.360 nan 0.000 0.447 118 V N 1.301 121.065 119.914 -0.251 0.000 2.453 118 V HA -0.205 3.920 4.120 0.008 0.000 0.247 118 V C 2.029 178.002 176.094 -0.201 0.000 1.048 118 V CA 1.666 63.748 62.300 -0.365 0.000 1.049 118 V CB -0.452 31.202 31.823 -0.282 0.000 0.672 118 V HN 0.201 nan 8.190 nan 0.000 0.457 119 E N 0.547 120.682 120.200 -0.107 0.000 2.051 119 E HA -0.143 4.211 4.350 0.008 0.000 0.192 119 E C 2.347 178.908 176.600 -0.064 0.000 0.991 119 E CA 1.282 57.648 56.400 -0.057 0.000 0.799 119 E CB -0.495 29.190 29.700 -0.026 0.000 0.748 119 E HN 0.631 nan 8.360 nan 0.000 0.449 120 G N 1.394 110.150 108.800 -0.073 0.000 2.433 120 G HA2 -0.271 3.694 3.960 0.008 0.000 0.216 120 G HA3 -0.271 3.694 3.960 0.008 0.000 0.216 120 G C 1.524 176.359 174.900 -0.108 0.000 1.186 120 G CA 0.686 45.745 45.100 -0.068 0.000 0.779 120 G HN 0.170 nan 8.290 nan 0.000 0.543 121 L N 0.778 121.900 121.223 -0.169 0.000 2.043 121 L HA -0.036 4.308 4.340 0.008 0.000 0.212 121 L C 2.693 179.404 176.870 -0.265 0.000 1.075 121 L CA 2.062 56.766 54.840 -0.225 0.000 0.752 121 L CB -0.558 41.304 42.059 -0.328 0.000 0.891 121 L HN 0.186 nan 8.230 nan 0.000 0.432 122 K N -1.123 119.153 120.400 -0.207 0.000 2.057 122 K HA -0.179 4.146 4.320 0.008 0.000 0.207 122 K C 2.311 178.860 176.600 -0.086 0.000 1.049 122 K CA 1.208 57.400 56.287 -0.157 0.000 0.931 122 K CB -0.286 32.248 32.500 0.056 0.000 0.714 122 K HN 0.241 nan 8.250 nan 0.000 0.440 123 R N 1.289 121.764 120.500 -0.042 0.000 2.094 123 R HA -0.158 4.186 4.340 0.008 0.000 0.239 123 R C 2.240 178.517 176.300 -0.039 0.000 1.137 123 R CA 1.564 57.659 56.100 -0.008 0.000 0.943 123 R CB -0.524 29.770 30.300 -0.011 0.000 0.850 123 R HN 0.183 nan 8.270 nan 0.000 0.433 124 L N 0.257 121.422 121.223 -0.098 0.000 2.046 124 L HA -0.204 4.141 4.340 0.008 0.000 0.208 124 L C 2.727 179.496 176.870 -0.169 0.000 1.077 124 L CA 1.176 55.949 54.840 -0.112 0.000 0.747 124 L CB -0.368 41.618 42.059 -0.122 0.000 0.896 124 L HN 0.211 nan 8.230 nan 0.000 0.432 125 M N -1.030 118.367 119.600 -0.339 0.000 2.213 125 M HA -0.148 4.337 4.480 0.008 0.000 0.263 125 M C 2.200 178.395 176.300 -0.175 0.000 1.062 125 M CA 1.655 56.625 55.300 -0.550 0.000 1.105 125 M CB -1.239 30.514 32.600 -1.411 0.000 1.385 125 M HN 0.269 nan 8.290 nan 0.000 0.417 126 T N 0.179 114.777 114.554 0.073 0.000 2.896 126 T HA -0.064 4.291 4.350 0.008 0.000 0.263 126 T C 1.716 176.520 174.700 0.173 0.000 1.050 126 T CA 0.964 63.257 62.100 0.322 0.000 1.140 126 T CB -0.061 69.007 68.868 0.333 0.000 0.877 126 T HN 0.447 nan 8.240 nan 0.000 0.457 127 E N 0.899 121.149 120.200 0.084 0.000 2.038 127 E HA -0.089 4.266 4.350 0.008 0.000 0.195 127 E C 2.064 178.708 176.600 0.073 0.000 1.000 127 E CA 1.173 57.611 56.400 0.064 0.000 0.803 127 E CB -0.245 29.474 29.700 0.032 0.000 0.750 127 E HN 0.472 nan 8.360 nan 0.000 0.448 128 I N -0.178 120.417 120.570 0.042 0.000 2.617 128 I HA -0.150 4.025 4.170 0.008 0.000 0.256 128 I C 1.630 177.799 176.117 0.087 0.000 1.167 128 I CA 0.578 61.904 61.300 0.043 0.000 1.469 128 I CB 0.334 38.295 38.000 -0.065 0.000 1.098 128 I HN 0.096 nan 8.210 nan 0.000 0.436 129 L N -0.564 120.746 121.223 0.145 0.000 3.500 129 L HA 0.387 4.731 4.340 0.008 0.000 0.320 129 L C 0.952 178.079 176.870 0.428 0.000 1.205 129 L CA 0.151 55.142 54.840 0.252 0.000 1.117 129 L CB 0.358 42.513 42.059 0.161 0.000 1.542 129 L HN -0.018 nan 8.230 nan 0.000 0.622 130 G N 1.478 110.502 108.800 0.373 0.000 2.361 130 G HA2 0.309 4.273 3.960 0.008 0.000 0.260 130 G HA3 0.309 4.273 3.960 0.008 0.000 0.260 130 G C 0.183 175.196 174.900 0.189 0.000 1.261 130 G CA -0.408 44.892 45.100 0.334 0.000 0.897 130 G HN 0.358 nan 8.290 nan 0.000 0.499 131 R N 2.186 122.757 120.500 0.119 0.000 2.697 131 R HA -0.004 4.341 4.340 0.008 0.000 0.265 131 R C 0.117 176.438 176.300 0.036 0.000 1.009 131 R CA 0.157 56.285 56.100 0.046 0.000 1.099 131 R CB 0.853 31.128 30.300 -0.040 0.000 0.965 131 R HN 0.571 nan 8.270 nan 0.000 0.428 132 Q N 0.536 120.352 119.800 0.027 0.000 2.198 132 Q HA -0.021 4.324 4.340 0.008 0.000 0.209 132 Q C -0.316 175.685 176.000 0.003 0.000 0.848 132 Q CA 0.057 55.873 55.803 0.022 0.000 0.974 132 Q CB 0.566 29.322 28.738 0.029 0.000 1.115 132 Q HN 0.715 nan 8.270 nan 0.000 0.494 133 D N -1.034 119.359 120.400 -0.012 0.000 2.400 133 D HA 0.055 4.699 4.640 0.008 0.000 0.243 133 D C 1.182 177.465 176.300 -0.029 0.000 1.184 133 D CA 0.579 54.566 54.000 -0.023 0.000 0.853 133 D CB -0.183 40.596 40.800 -0.036 0.000 0.944 133 D HN 0.263 nan 8.370 nan 0.000 0.501 134 G N -0.626 108.161 108.800 -0.021 0.000 2.302 134 G HA2 -0.328 3.636 3.960 0.008 0.000 0.263 134 G HA3 -0.328 3.636 3.960 0.008 0.000 0.263 134 G C 0.388 175.266 174.900 -0.037 0.000 0.995 134 G CA 0.394 45.480 45.100 -0.023 0.000 0.622 134 G HN 0.455 nan 8.290 nan 0.000 0.538 135 V N 2.407 122.289 119.914 -0.053 0.000 2.585 135 V HA 0.226 4.350 4.120 0.008 0.000 0.296 135 V C 1.518 177.560 176.094 -0.087 0.000 1.035 135 V CA -0.115 62.139 62.300 -0.075 0.000 1.084 135 V CB 1.303 33.066 31.823 -0.100 0.000 0.953 135 V HN 0.373 nan 8.190 nan 0.000 0.483 136 L N 5.142 126.312 121.223 -0.088 0.000 2.615 136 L HA 0.087 4.432 4.340 0.008 0.000 0.271 136 L C 0.538 177.308 176.870 -0.167 0.000 1.183 136 L CA 0.545 55.325 54.840 -0.101 0.000 0.933 136 L CB 0.215 42.224 42.059 -0.084 0.000 1.199 136 L HN 0.731 nan 8.230 nan 0.000 0.487 137 Q N 3.028 122.701 119.800 -0.212 0.000 2.372 137 Q HA 0.206 4.550 4.340 0.008 0.000 0.259 137 Q C -1.322 174.375 176.000 -0.504 0.000 0.993 137 Q CA -0.704 54.855 55.803 -0.406 0.000 0.854 137 Q CB 1.127 29.574 28.738 -0.485 0.000 1.231 137 Q HN 0.437 nan 8.270 nan 0.000 0.462 138 D N 3.798 123.938 120.400 -0.433 0.000 2.280 138 D HA 0.193 4.838 4.640 0.008 0.000 0.236 138 D C -1.190 174.926 176.300 -0.306 0.000 1.082 138 D CA -0.067 53.758 54.000 -0.292 0.000 0.834 138 D CB 0.537 41.259 40.800 -0.130 0.000 1.100 138 D HN 0.379 nan 8.370 nan 0.000 0.486 139 W N 1.784 123.095 121.300 0.018 0.000 2.351 139 W HA 0.421 5.085 4.660 0.008 0.000 0.311 139 W C -0.145 176.379 176.519 0.009 0.000 1.168 139 W CA -0.925 56.434 57.345 0.023 0.000 1.200 139 W CB 1.031 30.495 29.460 0.006 0.000 1.221 139 W HN 0.001 nan 8.180 nan 0.000 0.519 140 V N 6.159 126.224 119.914 0.252 0.000 2.318 140 V HA 0.321 4.446 4.120 0.008 0.000 0.271 140 V C -0.097 176.078 176.094 0.135 0.000 1.030 140 V CA -0.647 61.744 62.300 0.151 0.000 0.844 140 V CB 0.177 32.071 31.823 0.119 0.000 1.015 140 V HN 0.386 nan 8.190 nan 0.000 0.460 141 I N 4.269 124.892 120.570 0.088 0.000 2.495 141 I HA 0.428 4.602 4.170 0.008 0.000 0.277 141 I C -0.063 176.095 176.117 0.068 0.000 1.045 141 I CA -0.117 61.215 61.300 0.052 0.000 1.135 141 I CB 1.571 39.525 38.000 -0.077 0.000 1.241 141 I HN 0.436 nan 8.210 nan 0.000 0.469 142 D N 3.062 123.531 120.400 0.115 0.000 2.449 142 D HA 0.138 4.782 4.640 0.008 0.000 0.210 142 D C -0.458 175.951 176.300 0.181 0.000 1.094 142 D CA 0.488 54.564 54.000 0.127 0.000 0.846 142 D CB 0.723 41.586 40.800 0.105 0.000 1.003 142 D HN 0.474 nan 8.370 nan 0.000 0.504 143 D N -0.139 120.404 120.400 0.239 0.000 2.696 143 D HA 0.198 4.843 4.640 0.008 0.000 0.251 143 D C -0.994 175.475 176.300 0.282 0.000 1.188 143 D CA -0.494 53.661 54.000 0.259 0.000 0.876 143 D CB 2.136 43.106 40.800 0.282 0.000 1.334 143 D HN -0.107 nan 8.370 nan 0.000 0.540 144 C N 3.870 123.267 119.300 0.162 0.000 2.435 144 C HA 0.484 4.948 4.460 0.008 0.000 0.375 144 C C 1.512 176.498 174.990 -0.006 0.000 1.281 144 C CA -0.407 58.553 59.018 -0.097 0.000 1.963 144 C CB -1.152 26.498 27.740 -0.149 0.000 2.490 144 C HN 0.817 nan 8.230 nan 0.000 0.557 145 I N 3.654 124.199 120.570 -0.040 0.000 4.181 145 I HA 0.531 4.705 4.170 0.008 0.000 0.331 145 I C 0.633 176.770 176.117 0.032 0.000 1.312 145 I CA 0.302 61.643 61.300 0.069 0.000 1.146 145 I CB 0.027 38.141 38.000 0.189 0.000 1.074 145 I HN 0.741 nan 8.210 nan 0.000 0.402 146 G N 0.995 109.774 108.800 -0.035 0.000 2.466 146 G HA2 0.334 4.299 3.960 0.008 0.000 0.291 146 G HA3 0.334 4.299 3.960 0.008 0.000 0.291 146 G C -2.224 172.648 174.900 -0.047 0.000 1.460 146 G CA -0.657 44.447 45.100 0.006 0.000 0.791 146 G HN 0.081 nan 8.290 nan 0.000 0.505 147 N N -0.549 118.092 118.700 -0.098 0.000 2.260 147 N HA 0.543 5.288 4.740 0.008 0.000 0.293 147 N C -1.741 173.530 175.510 -0.399 0.000 1.058 147 N CA -0.294 52.603 53.050 -0.254 0.000 0.824 147 N CB 2.371 40.631 38.487 -0.378 0.000 1.551 147 N HN 0.483 nan 8.380 nan 0.000 0.475 148 W N 1.115 122.180 121.300 -0.392 0.000 2.819 148 W HA 0.544 5.209 4.660 0.008 0.000 0.337 148 W C -0.473 175.890 176.519 -0.259 0.000 1.077 148 W CA -0.556 56.682 57.345 -0.179 0.000 1.226 148 W CB 1.484 30.878 29.460 -0.110 0.000 1.419 148 W HN 0.222 nan 8.180 nan 0.000 0.502 149 W N 2.495 123.926 121.300 0.218 0.000 2.666 149 W HA 0.489 5.151 4.660 0.004 0.000 0.334 149 W C -0.153 176.464 176.519 0.164 0.000 1.051 149 W CA -1.284 56.160 57.345 0.165 0.000 1.224 149 W CB 2.139 31.631 29.460 0.054 0.000 1.405 149 W HN 0.060 nan 8.180 nan 0.000 0.513 150 R N 4.581 125.276 120.500 0.325 0.000 2.247 150 R HA 0.194 4.538 4.340 0.008 0.000 0.329 150 R C -1.461 174.914 176.300 0.126 0.000 1.014 150 R CA -1.497 54.728 56.100 0.209 0.000 0.907 150 R CB 1.358 31.741 30.300 0.139 0.000 1.146 150 R HN 0.084 nan 8.270 nan 0.000 0.499 151 P HA -0.122 nan 4.420 nan 0.000 0.217 151 P C -0.520 176.708 177.300 -0.120 0.000 1.150 151 P CA 1.093 64.206 63.100 0.022 0.000 0.832 151 P CB 0.353 32.076 31.700 0.039 0.000 0.787 152 N N -1.156 117.471 118.700 -0.122 0.000 2.653 152 N HA 0.238 4.982 4.740 0.008 0.000 0.294 152 N C -0.232 175.088 175.510 -0.316 0.000 1.305 152 N CA -0.675 52.223 53.050 -0.253 0.000 0.827 152 N CB 0.369 38.795 38.487 -0.101 0.000 1.415 152 N HN -0.151 nan 8.380 nan 0.000 0.546 153 F N 1.055 120.938 119.950 -0.111 0.000 2.869 153 F HA 0.227 4.759 4.527 0.009 0.000 0.298 153 F C 0.596 176.050 175.800 -0.577 0.000 1.235 153 F CA 0.083 58.008 58.000 -0.124 0.000 1.402 153 F CB -0.494 38.456 39.000 -0.084 0.000 1.142 153 F HN 0.126 nan 8.300 nan 0.000 0.529 154 E N -0.420 119.597 120.200 -0.305 0.000 2.355 154 E HA 0.300 4.655 4.350 0.008 0.000 0.261 154 E C -1.859 174.697 176.600 -0.073 0.000 0.943 154 E CA -2.107 54.023 56.400 -0.450 0.000 0.806 154 E CB 1.020 30.609 29.700 -0.185 0.000 1.286 154 E HN -0.166 nan 8.360 nan 0.000 0.424 155 P HA -0.037 nan 4.420 nan 0.000 0.216 155 P C -2.146 175.208 177.300 0.090 0.000 1.150 155 P CA 0.921 64.141 63.100 0.200 0.000 0.837 155 P CB -0.955 30.825 31.700 0.134 0.000 0.786 156 P HA 0.025 nan 4.420 nan 0.000 0.261 156 P C -0.425 176.797 177.300 -0.130 0.000 1.183 156 P CA 1.037 64.084 63.100 -0.087 0.000 0.761 156 P CB 0.110 31.833 31.700 0.038 0.000 0.785 157 Q N 1.983 121.592 119.800 -0.318 0.000 2.375 157 Q HA 0.541 4.885 4.340 0.008 0.000 0.271 157 Q C -1.132 174.684 176.000 -0.306 0.000 1.074 157 Q CA -0.610 55.127 55.803 -0.111 0.000 0.808 157 Q CB 1.943 30.728 28.738 0.078 0.000 1.327 157 Q HN 0.410 nan 8.270 nan 0.000 0.441 158 Y N 0.418 120.840 120.300 0.202 0.000 2.499 158 Y HA 0.353 4.905 4.550 0.003 0.000 0.347 158 Y C -1.839 173.808 175.900 -0.421 0.000 0.987 158 Y CA -2.390 55.590 58.100 -0.200 0.000 1.044 158 Y CB 1.547 39.577 38.460 -0.716 0.000 1.245 158 Y HN 0.503 nan 8.280 nan 0.000 0.461 159 P HA 0.026 nan 4.420 nan 0.000 0.255 159 P C -1.403 175.846 177.300 -0.086 0.000 1.427 159 P CA 0.603 63.185 63.100 -0.864 0.000 0.863 159 P CB -0.432 30.624 31.700 -1.074 0.000 1.444 160 Y N -3.015 117.345 120.300 0.101 0.000 2.609 160 Y HA 0.511 5.067 4.550 0.011 0.000 0.336 160 Y C -0.500 175.241 175.900 -0.265 0.000 1.129 160 Y CA -1.979 56.052 58.100 -0.114 0.000 1.040 160 Y CB 0.401 38.765 38.460 -0.160 0.000 1.310 160 Y HN -0.357 nan 8.280 nan 0.000 0.460 161 I N 3.849 124.074 120.570 -0.575 0.000 2.436 161 I HA 0.244 4.419 4.170 0.008 0.000 0.289 161 I C -2.188 173.828 176.117 -0.167 0.000 1.083 161 I CA -1.531 59.432 61.300 -0.561 0.000 1.372 161 I CB 0.276 37.798 38.000 -0.796 0.000 1.408 161 I HN 0.399 nan 8.210 nan 0.000 0.516 162 P HA 0.093 nan 4.420 nan 0.000 0.272 162 P C -0.363 176.832 177.300 -0.175 0.000 1.240 162 P CA -0.439 62.622 63.100 -0.066 0.000 0.791 162 P CB 0.545 32.099 31.700 -0.244 0.000 0.978 163 A N 1.991 124.662 122.820 -0.250 0.000 2.546 163 A HA 0.065 4.390 4.320 0.008 0.000 0.243 163 A C 0.412 177.722 177.584 -0.456 0.000 1.063 163 A CA 0.412 52.138 52.037 -0.519 0.000 0.757 163 A CB -0.991 17.608 19.000 -0.668 0.000 0.991 163 A HN 0.823 nan 8.150 nan 0.000 0.503 164 H N -0.969 118.056 119.070 -0.075 0.000 3.415 164 H HA -0.151 4.411 4.556 0.009 0.000 0.213 164 H C -0.479 174.816 175.328 -0.056 0.000 1.091 164 H CA 0.996 57.008 56.048 -0.059 0.000 1.182 164 H CB -1.927 27.806 29.762 -0.048 0.000 1.160 164 H HN 0.555 nan 8.280 nan 0.000 0.319 165 I N 2.958 123.517 120.570 -0.018 0.000 2.308 165 I HA 0.054 4.229 4.170 0.008 0.000 0.293 165 I C 1.829 177.927 176.117 -0.032 0.000 1.078 165 I CA 0.712 61.995 61.300 -0.028 0.000 1.292 165 I CB 1.194 39.155 38.000 -0.065 0.000 1.423 165 I HN 0.264 nan 8.210 nan 0.000 0.493 166 T N 1.995 116.553 114.554 0.006 0.000 3.035 166 T HA 0.108 4.462 4.350 0.008 0.000 0.259 166 T C 0.946 175.670 174.700 0.040 0.000 1.078 166 T CA 0.407 62.515 62.100 0.014 0.000 1.132 166 T CB 0.032 68.919 68.868 0.031 0.000 0.900 166 T HN 0.162 nan 8.240 nan 0.000 0.480 167 K N 2.662 123.098 120.400 0.060 0.000 2.624 167 K HA 0.440 4.764 4.320 0.008 0.000 0.200 167 K C -3.055 173.592 176.600 0.078 0.000 1.036 167 K CA -2.402 53.962 56.287 0.130 0.000 1.029 167 K CB 1.517 34.146 32.500 0.214 0.000 1.317 167 K HN 0.179 nan 8.250 nan 0.000 0.555 168 P HA 0.093 nan 4.420 nan 0.000 0.271 168 P C 0.081 177.406 177.300 0.042 0.000 1.216 168 P CA -0.398 62.748 63.100 0.077 0.000 0.776 168 P CB 1.008 32.852 31.700 0.240 0.000 0.881 169 K N 0.775 121.066 120.400 -0.182 0.000 2.186 169 K HA 0.035 4.360 4.320 0.008 0.000 0.202 169 K C 0.649 177.265 176.600 0.025 0.000 1.052 169 K CA 0.985 57.051 56.287 -0.368 0.000 0.965 169 K CB 0.293 32.222 32.500 -0.952 0.000 0.746 169 K HN 0.575 nan 8.250 nan 0.000 0.457 170 E N 0.255 120.511 120.200 0.094 0.000 2.292 170 E HA 0.148 4.503 4.350 0.008 0.000 0.272 170 E C -1.540 175.171 176.600 0.185 0.000 0.881 170 E CA -0.506 55.980 56.400 0.145 0.000 0.754 170 E CB 1.543 31.302 29.700 0.100 0.000 1.201 170 E HN 0.179 nan 8.360 nan 0.000 0.425 171 H N 4.530 123.598 119.070 -0.002 0.000 2.646 171 H HA 0.336 4.896 4.556 0.007 0.000 0.328 171 H C -1.253 173.938 175.328 -0.228 0.000 0.998 171 H CA -0.829 55.070 56.048 -0.250 0.000 1.225 171 H CB 1.292 30.940 29.762 -0.189 0.000 1.457 171 H HN 0.322 nan 8.280 nan 0.000 0.505 172 K N 5.266 125.463 120.400 -0.339 0.000 2.185 172 K HA 0.252 4.577 4.320 0.008 0.000 0.269 172 K C -1.127 175.208 176.600 -0.442 0.000 0.987 172 K CA -0.768 55.325 56.287 -0.324 0.000 0.865 172 K CB 1.110 33.538 32.500 -0.119 0.000 1.090 172 K HN 0.554 nan 8.250 nan 0.000 0.450 173 K N 4.559 124.713 120.400 -0.410 0.000 2.345 173 K HA 0.353 4.678 4.320 0.008 0.000 0.255 173 K C -1.481 174.943 176.600 -0.293 0.000 0.934 173 K CA -0.793 55.266 56.287 -0.380 0.000 0.801 173 K CB 0.934 33.193 32.500 -0.402 0.000 1.137 173 K HN 0.355 nan 8.250 nan 0.000 0.424 174 L N 4.706 125.723 121.223 -0.343 0.000 2.329 174 L HA 0.542 4.887 4.340 0.008 0.000 0.279 174 L C -1.086 175.529 176.870 -0.425 0.000 1.014 174 L CA -0.117 54.586 54.840 -0.228 0.000 0.814 174 L CB 1.031 43.053 42.059 -0.062 0.000 1.257 174 L HN 0.533 nan 8.230 nan 0.000 0.424 175 F N 2.783 122.725 119.950 -0.014 0.000 2.551 175 F HA 0.527 5.061 4.527 0.011 0.000 0.316 175 F C -0.288 175.506 175.800 -0.009 0.000 1.089 175 F CA -0.908 57.093 58.000 0.002 0.000 0.915 175 F CB 1.825 40.812 39.000 -0.021 0.000 1.186 175 F HN 0.149 nan 8.300 nan 0.000 0.456 176 L N 3.786 125.125 121.223 0.192 0.000 2.281 176 L HA 0.570 4.914 4.340 0.008 0.000 0.285 176 L C -0.868 176.050 176.870 0.080 0.000 1.074 176 L CA -0.300 54.578 54.840 0.064 0.000 0.817 176 L CB 0.783 42.794 42.059 -0.080 0.000 1.168 176 L HN 0.365 nan 8.230 nan 0.000 0.434 177 V N 5.783 125.728 119.914 0.052 0.000 2.333 177 V HA 0.332 4.457 4.120 0.008 0.000 0.274 177 V C -0.008 176.146 176.094 0.099 0.000 1.028 177 V CA -0.624 61.727 62.300 0.086 0.000 0.851 177 V CB 1.035 32.901 31.823 0.071 0.000 1.000 177 V HN 0.751 nan 8.190 nan 0.000 0.456 178 Q N 4.920 124.790 119.800 0.117 0.000 2.307 178 Q HA 0.464 4.808 4.340 0.008 0.000 0.259 178 Q C -0.673 175.445 176.000 0.197 0.000 0.998 178 Q CA -0.098 55.783 55.803 0.130 0.000 0.923 178 Q CB 1.118 29.924 28.738 0.112 0.000 1.196 178 Q HN 0.616 nan 8.270 nan 0.000 0.416 179 L N 2.604 123.968 121.223 0.235 0.000 2.371 179 L HA 0.150 4.495 4.340 0.008 0.000 0.272 179 L C 0.547 177.603 176.870 0.310 0.000 1.124 179 L CA -0.583 54.434 54.840 0.295 0.000 0.816 179 L CB 0.561 42.790 42.059 0.284 0.000 1.129 179 L HN 0.564 nan 8.230 nan 0.000 0.448 180 Q N 0.831 120.742 119.800 0.185 0.000 2.651 180 Q HA -0.063 4.282 4.340 0.008 0.000 0.224 180 Q C 1.079 176.993 176.000 -0.143 0.000 1.094 180 Q CA 0.372 56.196 55.803 0.035 0.000 1.018 180 Q CB 0.439 29.136 28.738 -0.068 0.000 1.292 180 Q HN 0.557 nan 8.270 nan 0.000 0.588 181 E N 0.126 120.027 120.200 -0.499 0.000 2.077 181 E HA -0.142 4.213 4.350 0.008 0.000 0.193 181 E C -0.495 175.588 176.600 -0.862 0.000 0.989 181 E CA 1.148 56.859 56.400 -1.149 0.000 0.800 181 E CB 0.338 29.567 29.700 -0.785 0.000 0.746 181 E HN 0.277 nan 8.360 nan 0.000 0.452 182 K N -0.840 119.222 120.400 -0.563 0.000 2.469 182 K HA 0.686 5.010 4.320 0.008 0.000 0.254 182 K C -1.446 174.919 176.600 -0.392 0.000 0.939 182 K CA -0.598 55.332 56.287 -0.596 0.000 0.812 182 K CB 2.370 34.599 32.500 -0.451 0.000 1.301 182 K HN 0.069 nan 8.250 nan 0.000 0.433 183 A N 1.486 124.079 122.820 -0.378 0.000 2.606 183 A HA 0.656 4.980 4.320 0.008 0.000 0.293 183 A C -2.150 175.052 177.584 -0.637 0.000 1.082 183 A CA -0.692 51.066 52.037 -0.465 0.000 0.685 183 A CB 1.434 20.110 19.000 -0.540 0.000 1.284 183 A HN 0.530 nan 8.150 nan 0.000 0.408 184 L N 1.092 121.906 121.223 -0.681 0.000 2.305 184 L HA 0.875 5.219 4.340 0.008 0.000 0.284 184 L C -1.819 174.687 176.870 -0.605 0.000 1.013 184 L CA -0.340 54.168 54.840 -0.553 0.000 0.819 184 L CB 0.516 42.395 42.059 -0.300 0.000 1.227 184 L HN 0.494 nan 8.230 nan 0.000 0.417 185 F N 3.834 123.721 119.950 -0.106 0.000 2.508 185 F HA 0.795 5.327 4.527 0.008 0.000 0.325 185 F C 0.348 176.226 175.800 0.130 0.000 1.090 185 F CA -0.670 57.372 58.000 0.070 0.000 0.945 185 F CB 2.001 41.135 39.000 0.224 0.000 1.156 185 F HN 0.594 nan 8.300 nan 0.000 0.463 186 A N 2.546 125.570 122.820 0.341 0.000 2.285 186 A HA 0.722 5.047 4.320 0.008 0.000 0.310 186 A C -1.225 176.497 177.584 0.231 0.000 1.266 186 A CA -0.649 51.527 52.037 0.232 0.000 0.832 186 A CB 0.408 19.497 19.000 0.149 0.000 1.163 186 A HN 0.531 nan 8.150 nan 0.000 0.499 187 V N 4.342 124.387 119.914 0.217 0.000 2.407 187 V HA 0.293 4.418 4.120 0.008 0.000 0.278 187 V C -2.300 173.881 176.094 0.145 0.000 1.037 187 V CA -1.886 60.525 62.300 0.185 0.000 0.900 187 V CB 1.173 33.095 31.823 0.165 0.000 0.983 187 V HN 0.725 nan 8.190 nan 0.000 0.459 188 P HA 0.058 nan 4.420 nan 0.000 0.264 188 P C 0.693 177.969 177.300 -0.039 0.000 1.183 188 P CA 0.141 63.262 63.100 0.035 0.000 0.763 188 P CB 0.453 32.159 31.700 0.010 0.000 0.807 189 K N 2.559 122.910 120.400 -0.082 0.000 2.281 189 K HA -0.176 4.148 4.320 0.008 0.000 0.203 189 K C 1.405 177.935 176.600 -0.116 0.000 1.046 189 K CA 1.327 57.574 56.287 -0.068 0.000 0.938 189 K CB -0.306 32.162 32.500 -0.054 0.000 0.737 189 K HN 0.570 nan 8.250 nan 0.000 0.458 190 N N -0.023 118.520 118.700 -0.262 0.000 2.446 190 N HA -0.123 4.622 4.740 0.008 0.000 0.179 190 N C 0.091 175.423 175.510 -0.297 0.000 1.054 190 N CA 0.606 53.468 53.050 -0.314 0.000 0.905 190 N CB -0.087 38.126 38.487 -0.456 0.000 0.973 190 N HN 0.171 nan 8.380 nan 0.000 0.448 191 Y N 0.582 120.849 120.300 -0.054 0.000 2.453 191 Y HA 0.453 5.008 4.550 0.008 0.000 0.326 191 Y C 0.359 176.233 175.900 -0.043 0.000 1.186 191 Y CA -1.116 56.956 58.100 -0.048 0.000 1.200 191 Y CB 1.374 39.804 38.460 -0.049 0.000 1.247 191 Y HN -0.328 nan 8.280 nan 0.000 0.482 192 K N 2.019 122.496 120.400 0.129 0.000 2.292 192 K HA 0.413 4.738 4.320 0.008 0.000 0.257 192 K C -1.556 175.047 176.600 0.004 0.000 0.940 192 K CA -0.889 55.426 56.287 0.047 0.000 0.811 192 K CB 1.941 34.456 32.500 0.024 0.000 1.120 192 K HN 0.327 nan 8.250 nan 0.000 0.428 193 L N 3.952 125.131 121.223 -0.073 0.000 2.349 193 L HA 0.327 4.671 4.340 0.008 0.000 0.275 193 L C -0.619 176.138 176.870 -0.189 0.000 1.115 193 L CA -0.184 54.544 54.840 -0.186 0.000 0.820 193 L CB 1.334 43.174 42.059 -0.366 0.000 1.135 193 L HN 0.509 nan 8.230 nan 0.000 0.445 194 V N 1.794 121.626 119.914 -0.136 0.000 3.040 194 V HA 0.982 5.106 4.120 0.008 0.000 0.312 194 V C -0.529 175.487 176.094 -0.129 0.000 1.115 194 V CA -0.676 61.569 62.300 -0.092 0.000 0.998 194 V CB 1.633 33.482 31.823 0.043 0.000 1.042 194 V HN 0.963 nan 8.190 nan 0.000 0.433 195 A N 2.414 125.179 122.820 -0.090 0.000 2.293 195 A HA 0.927 5.251 4.320 0.008 0.000 0.312 195 A C 0.153 177.733 177.584 -0.007 0.000 1.309 195 A CA -0.076 51.933 52.037 -0.046 0.000 0.839 195 A CB 0.467 19.457 19.000 -0.017 0.000 1.155 195 A HN 2.146 nan 8.150 nan 0.000 0.501 196 A N 5.174 127.901 122.820 -0.156 0.000 2.274 196 A HA 0.770 5.095 4.320 0.008 0.000 0.309 196 A C -2.532 174.744 177.584 -0.513 0.000 1.226 196 A CA -1.745 50.095 52.037 -0.328 0.000 0.853 196 A CB 0.161 18.867 19.000 -0.490 0.000 1.146 196 A HN 0.577 nan 8.150 nan 0.000 0.518 197 P HA 0.104 nan 4.420 nan 0.000 0.271 197 P C 0.890 177.701 177.300 -0.815 0.000 1.218 197 P CA -0.236 62.166 63.100 -1.162 0.000 0.780 197 P CB 0.713 31.576 31.700 -1.394 0.000 0.901 198 L N 1.828 122.734 121.223 -0.529 0.000 2.127 198 L HA -0.199 4.146 4.340 0.008 0.000 0.211 198 L C 2.464 179.221 176.870 -0.189 0.000 1.089 198 L CA 1.778 56.447 54.840 -0.285 0.000 0.757 198 L CB -1.080 40.905 42.059 -0.123 0.000 0.899 198 L HN 0.397 nan 8.230 nan 0.000 0.434 199 F N 0.278 120.174 119.950 -0.089 0.000 2.365 199 F HA -0.124 4.406 4.527 0.005 0.000 0.300 199 F C 2.340 178.140 175.800 -0.000 0.000 1.090 199 F CA 1.060 59.055 58.000 -0.007 0.000 1.408 199 F CB -0.548 38.446 39.000 -0.011 0.000 1.060 199 F HN 0.003 nan 8.300 nan 0.000 0.534 200 E N 1.560 121.493 120.200 -0.445 0.000 2.107 200 E HA -0.078 4.276 4.350 0.008 0.000 0.191 200 E C 1.882 178.357 176.600 -0.209 0.000 0.982 200 E CA 1.298 57.542 56.400 -0.260 0.000 0.809 200 E CB -0.362 29.064 29.700 -0.456 0.000 0.756 200 E HN 0.589 nan 8.360 nan 0.000 0.459 201 L N -0.399 120.621 121.223 -0.337 0.000 2.095 201 L HA 0.028 4.372 4.340 0.008 0.000 0.204 201 L C 0.952 177.782 176.870 -0.067 0.000 1.080 201 L CA 0.103 54.727 54.840 -0.359 0.000 0.759 201 L CB -0.574 41.239 42.059 -0.409 0.000 0.914 201 L HN 0.173 nan 8.230 nan 0.000 0.439 202 Y N 2.339 122.584 120.300 -0.091 0.000 2.620 202 Y HA -0.106 4.444 4.550 -0.001 0.000 0.330 202 Y C 0.656 176.572 175.900 0.027 0.000 1.186 202 Y CA -0.136 57.958 58.100 -0.011 0.000 1.467 202 Y CB -0.049 38.423 38.460 0.019 0.000 1.262 202 Y HN 0.149 nan 8.280 nan 0.000 0.550 203 D N 3.434 123.459 120.400 -0.624 0.000 2.837 203 D HA -0.268 4.377 4.640 0.008 0.000 0.230 203 D C -0.689 175.509 176.300 -0.169 0.000 1.152 203 D CA 1.131 54.839 54.000 -0.487 0.000 0.736 203 D CB -1.110 39.321 40.800 -0.616 0.000 1.084 203 D HN 0.649 nan 8.370 nan 0.000 0.429 204 N N -1.045 117.612 118.700 -0.071 0.000 2.571 204 N HA 0.378 5.123 4.740 0.008 0.000 0.298 204 N C 1.080 176.626 175.510 0.061 0.000 1.671 204 N CA 0.457 53.525 53.050 0.030 0.000 0.900 204 N CB 0.239 38.802 38.487 0.127 0.000 1.365 204 N HN 0.105 nan 8.380 nan 0.000 0.493 205 A N 0.866 123.691 122.820 0.008 0.000 1.948 205 A HA -0.035 4.290 4.320 0.008 0.000 0.220 205 A C -0.483 177.102 177.584 0.001 0.000 1.177 205 A CA 1.326 53.368 52.037 0.009 0.000 0.636 205 A CB -1.097 17.900 19.000 -0.004 0.000 0.815 205 A HN 0.302 nan 8.150 nan 0.000 0.449 206 P HA -0.122 nan 4.420 nan 0.000 0.217 206 P C 1.514 178.780 177.300 -0.058 0.000 1.148 206 P CA 1.872 64.960 63.100 -0.020 0.000 0.828 206 P CB -0.250 31.441 31.700 -0.014 0.000 0.783 207 G N -3.221 105.520 108.800 -0.098 0.000 2.595 207 G HA2 -0.100 3.865 3.960 0.008 0.000 0.213 207 G HA3 -0.100 3.865 3.960 0.008 0.000 0.213 207 G C 0.663 175.210 174.900 -0.588 0.000 1.141 207 G CA 0.348 45.250 45.100 -0.331 0.000 0.806 207 G HN 0.251 nan 8.290 nan 0.000 0.530 208 Y N -0.297 119.958 120.300 -0.076 0.000 2.499 208 Y HA 0.429 4.983 4.550 0.006 0.000 0.253 208 Y C 1.358 177.185 175.900 -0.122 0.000 1.105 208 Y CA -0.235 57.791 58.100 -0.122 0.000 1.240 208 Y CB 1.117 39.447 38.460 -0.215 0.000 1.289 208 Y HN 0.399 nan 8.280 nan 0.000 0.534 209 G N 1.441 110.248 108.800 0.012 0.000 2.710 209 G HA2 -0.184 3.781 3.960 0.008 0.000 0.668 209 G HA3 -0.184 3.781 3.960 0.008 0.000 0.668 209 G C -2.194 172.655 174.900 -0.084 0.000 1.320 209 G CA -0.417 44.656 45.100 -0.045 0.000 0.860 209 G HN -0.034 nan 8.290 nan 0.000 0.538 210 P HA 0.112 nan 4.420 nan 0.000 0.227 210 P C 1.915 179.003 177.300 -0.354 0.000 1.161 210 P CA 1.111 64.118 63.100 -0.155 0.000 0.788 210 P CB 0.207 31.837 31.700 -0.117 0.000 0.822 211 I N -0.726 119.484 120.570 -0.600 0.000 2.296 211 I HA -0.088 4.087 4.170 0.008 0.000 0.242 211 I C 2.542 178.454 176.117 -0.341 0.000 1.087 211 I CA 0.928 61.743 61.300 -0.809 0.000 1.393 211 I CB -0.479 36.906 38.000 -1.025 0.000 1.093 211 I HN -0.220 nan 8.210 nan 0.000 0.421 212 I N 1.057 121.476 120.570 -0.251 0.000 2.315 212 I HA -0.230 3.944 4.170 0.008 0.000 0.248 212 I C 2.584 178.609 176.117 -0.153 0.000 1.117 212 I CA 1.437 62.625 61.300 -0.188 0.000 1.404 212 I CB -0.235 37.662 38.000 -0.171 0.000 1.071 212 I HN 0.262 nan 8.210 nan 0.000 0.419 213 S N -0.434 115.211 115.700 -0.091 0.000 2.555 213 S HA -0.064 4.411 4.470 0.008 0.000 0.230 213 S C 1.616 176.224 174.600 0.014 0.000 0.978 213 S CA 0.794 58.965 58.200 -0.049 0.000 0.934 213 S CB -0.417 62.781 63.200 -0.003 0.000 0.766 213 S HN 0.497 nan 8.310 nan 0.000 0.533 214 S N 0.042 115.768 115.700 0.043 0.000 2.650 214 S HA 0.382 4.857 4.470 0.008 0.000 0.240 214 S C 1.240 175.920 174.600 0.135 0.000 1.007 214 S CA -0.503 57.782 58.200 0.141 0.000 0.984 214 S CB -0.539 62.802 63.200 0.235 0.000 0.910 214 S HN 0.425 nan 8.310 nan 0.000 0.509 215 L N 1.006 122.263 121.223 0.057 0.000 2.127 215 L HA 0.007 4.351 4.340 0.008 0.000 0.211 215 L C -0.813 176.105 176.870 0.080 0.000 1.089 215 L CA 1.224 56.095 54.840 0.051 0.000 0.757 215 L CB -1.605 40.433 42.059 -0.035 0.000 0.899 215 L HN 0.275 nan 8.230 nan 0.000 0.434 216 P HA -0.188 nan 4.420 nan 0.000 0.215 216 P C 1.421 178.781 177.300 0.101 0.000 1.157 216 P CA 1.234 64.381 63.100 0.078 0.000 0.868 216 P CB 0.076 31.825 31.700 0.080 0.000 0.788 217 Q N -0.722 119.157 119.800 0.131 0.000 2.084 217 Q HA -0.092 4.252 4.340 0.008 0.000 0.202 217 Q C 2.165 178.229 176.000 0.107 0.000 0.978 217 Q CA 1.272 57.144 55.803 0.114 0.000 0.844 217 Q CB -1.148 27.679 28.738 0.148 0.000 0.898 217 Q HN 0.231 nan 8.270 nan 0.000 0.426 218 L N -0.361 120.944 121.223 0.136 0.000 2.265 218 L HA -0.118 4.227 4.340 0.008 0.000 0.215 218 L C 1.597 178.586 176.870 0.198 0.000 1.117 218 L CA 0.759 55.686 54.840 0.145 0.000 0.782 218 L CB -0.173 41.988 42.059 0.170 0.000 0.914 218 L HN 0.263 nan 8.230 nan 0.000 0.441 219 L N -1.283 120.084 121.223 0.240 0.000 2.616 219 L HA 0.035 4.379 4.340 0.008 0.000 0.229 219 L C 2.473 179.556 176.870 0.354 0.000 1.110 219 L CA 0.227 55.327 54.840 0.432 0.000 0.884 219 L CB -0.001 42.308 42.059 0.417 0.000 1.115 219 L HN 0.227 nan 8.230 nan 0.000 0.481 220 S N 0.612 116.405 115.700 0.155 0.000 2.447 220 S HA -0.199 4.275 4.470 0.008 0.000 0.233 220 S C 2.008 176.590 174.600 -0.030 0.000 1.006 220 S CA 0.774 59.023 58.200 0.081 0.000 0.957 220 S CB -0.350 62.871 63.200 0.034 0.000 0.773 220 S HN 0.574 nan 8.310 nan 0.000 0.507 221 R N 0.068 120.474 120.500 -0.157 0.000 2.189 221 R HA 0.139 4.484 4.340 0.008 0.000 0.218 221 R C -0.247 175.801 176.300 -0.419 0.000 1.074 221 R CA 0.261 56.174 56.100 -0.311 0.000 0.991 221 R CB -0.658 29.385 30.300 -0.428 0.000 0.883 221 R HN 0.384 nan 8.270 nan 0.000 0.457 222 F N 2.404 122.162 119.950 -0.319 0.000 2.443 222 F HA 0.119 4.652 4.527 0.009 0.000 0.353 222 F C 0.754 176.165 175.800 -0.648 0.000 1.101 222 F CA -0.744 56.910 58.000 -0.577 0.000 1.226 222 F CB 0.530 38.925 39.000 -1.008 0.000 1.140 222 F HN 0.060 nan 8.300 nan 0.000 0.557 223 N N 3.473 122.013 118.700 -0.267 0.000 2.439 223 N HA 0.158 4.903 4.740 0.008 0.000 0.243 223 N C -1.376 173.986 175.510 -0.246 0.000 1.088 223 N CA -0.421 52.509 53.050 -0.199 0.000 0.940 223 N CB 0.209 38.642 38.487 -0.090 0.000 1.180 223 N HN 0.251 nan 8.380 nan 0.000 0.505 224 F N 3.976 123.880 119.950 -0.076 0.000 2.420 224 F HA 0.347 4.878 4.527 0.006 0.000 0.352 224 F C 0.614 176.128 175.800 -0.476 0.000 1.108 224 F CA -0.681 57.141 58.000 -0.297 0.000 1.162 224 F CB 0.684 39.450 39.000 -0.389 0.000 1.118 224 F HN 0.269 nan 8.300 nan 0.000 0.510 225 I N 4.826 125.243 120.570 -0.256 0.000 2.321 225 I HA 0.091 4.266 4.170 0.008 0.000 0.291 225 I C -0.542 175.279 176.117 -0.493 0.000 0.998 225 I CA -0.969 60.165 61.300 -0.277 0.000 1.227 225 I CB 0.659 38.577 38.000 -0.137 0.000 1.368 225 I HN 0.464 nan 8.210 nan 0.000 0.466 226 Y N 6.503 126.686 120.300 -0.195 0.000 2.568 226 Y HA 0.250 4.804 4.550 0.006 0.000 0.338 226 Y C 0.374 176.142 175.900 -0.219 0.000 1.245 226 Y CA 0.062 57.910 58.100 -0.421 0.000 1.667 226 Y CB -0.389 37.711 38.460 -0.601 0.000 1.568 226 Y HN 0.666 nan 8.280 nan 0.000 0.471 227 N N 0.000 118.603 118.700 -0.161 0.000 1.763 227 N HA 0.000 4.745 4.740 0.008 0.000 0.220 227 N CA 0.000 53.005 53.050 -0.074 0.000 0.885 227 N CB 0.000 38.572 38.487 0.143 0.000 1.341 227 N HN 0.000 nan 8.380 nan 0.000 0.667